logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05372153

 MMsINC code: MMs02456321
Type: Neutral
Formula: C13H20O10S
SMILES:   S(OC1C(OC(=O)C)C(OC(=O)C)C(OC1C)OC(=O)C)(=O)(=O)C
InChI:   InChI=1/C13H20O10S/c1-6-10(23-24(5,17)18)11(20-7(2)14)12(21-8(3)15)13(19-6)22-9(4)16/h6,10-13H,1-5H3/t6-,10+,11+,12+,13+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=61.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.359 g/mol  logS: -1.70228  SlogP: -0.4975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294912  Sterimol/B1: 2.0655  Sterimol/B2: 4.67978  Sterimol/B3: 4.73205
  Sterimol/B4: 8.47761  Sterimol/L: 13.6904 
 
 Surface and Volume Properties
  Accessible surface: 563.486  Positive charged surface: 326.777  Negative charged surface: 236.709  Volume: 303.375
  Hydrophobic surface: 385.559  Hydrophilic surface: 177.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.